2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine

C40H25FN4 — CID 90361747

IUPAC2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine
SMILESFc1ccc2c(-c3ncc(-c4ccccc4)cn3)c3cc(-c4ccccc4)ccc3c(-c3ncc(-c4ccccc4)cn3)c2c1
InChIInChI=1S/C40H25FN4/c41-32-17-19-34-36(21-32)38(40-44-24-31(25-45-40)28-14-8-3-9-15-28)33-18-16-29(26-10-4-1-5-11-26)20-35(33)37(34)39-42-22-30(23-43-39)27-12-6-2-7-13-27/h1-25H
InChIKeyJVJYDNFRMJBIHN-UHFFFAOYSA-N
MW580.67 g/mol
LogP10.05
Rot. Bonds5

About 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine

2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine (PubChem CID 90361747) has the molecular formula C40H25FN4 and a molecular weight of 580.67 g/mol. Its IUPAC name is 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine.

Molecular Properties

Compound Name2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine
PubChem CID90361747
Molecular FormulaC40H25FN4
Molecular Weight580.67 g/mol
Exact Mass580.21
IUPAC Name2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine
SMILESFc1ccc2c(-c3ncc(-c4ccccc4)cn3)c3cc(-c4ccccc4)ccc3c(-c3ncc(-c4ccccc4)cn3)c2c1
InChIInChI=1S/C40H25FN4/c41-32-17-19-34-36(21-32)38(40-44-24-31(25-45-40)28-14-8-3-9-15-28)33-18-16-29(26-10-4-1-5-11-26)20-35(33)37(34)39-42-22-30(23-43-39)27-12-6-2-7-13-27/h1-25H
InChIKeyJVJYDNFRMJBIHN-UHFFFAOYSA-N
XLogP10.05
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine?
The IUPAC name of 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine (CID 90361747) is 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine.
What is the SMILES notation for 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine?
The canonical SMILES for 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine is Fc1ccc2c(-c3ncc(-c4ccccc4)cn3)c3cc(-c4ccccc4)ccc3c(-c3ncc(-c4ccccc4)cn3)c2c1.
What is the InChIKey of 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine?
The InChIKey is JVJYDNFRMJBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25FN4/c41-32-17-19-34-36(21-32)38(40-44-24-31(25-45-40)28-14-8-3-9-15-28)33-18-16-29(26-10-4-1-5-11-26)20-35(33)37(34)39-42-22-30(23-43-39)27-12-6-2-7-13-27/h1-25H.
What are the key properties of 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine?
2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine has a molecular weight of 580.67 g/mol, XLogP of 10.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine is sourced from PubChem (CID 90361747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).